(2S)-2-[[[5-[[4-[3-chloro-4-(phenoxycarbonylamino)phenoxy]-7-methoxyquinoline-6-carbonyl]carbamoyloxymethyl]-2-methoxyphenoxy]-(methoxymethyl)phosphoryl]amino]propanoic acid

C38H36ClN4O13P — CID 174992928

IUPAC(2S)-2-[[[5-[[4-[3-chloro-4-(phenoxycarbonylamino)phenoxy]-7-methoxyquinoline-6-carbonyl]carbamoyloxymethyl]-2-methoxyphenoxy]-(methoxymethyl)phosphoryl]amino]propanoic acid
SMILESCOCP(=O)(N[C@@H](C)C(=O)O)Oc1cc(COC(=O)NC(=O)c2cc3c(Oc4ccc(NC(=O)Oc5ccccc5)c(Cl)c4)ccnc3cc2OC)ccc1OC
InChIInChI=1S/C38H36ClN4O13P/c1-22(36(45)46)43-57(49,21-50-2)56-34-16-23(10-13-32(34)51-3)20-53-37(47)42-35(44)27-18-26-30(19-33(27)52-4)40-15-14-31(26)54-25-11-12-29(28(39)17-25)41-38(48)55-24-8-6-5-7-9-24/h5-19,22H,20-21H2,1-4H3,(H,41,48)(H,43,49)(H,45,46)(H,42,44,47)/t22-,57?/m0/s1
InChIKeyOCLVYWWXQZAZNX-GPQSKHAKSA-N
MW823.15 g/mol
LogP7.61
Rot. Bonds16

About (2S)-2-[[[5-[[4-[3-chloro-4-(phenoxycarbonylamino)phenoxy]-7-methoxyquinoline-6-carbonyl]carbamoyloxymethyl]-2-methoxyphenoxy]-(methoxymethyl)phosphoryl]amino]propanoic acid

(2S)-2-[[[5-[[4-[3-chloro-4-(phenoxycarbonylamino)phenoxy]-7-methoxyquinoline-6-carbonyl]carbamoyloxymethyl]-2-methoxyphenoxy]-(methoxymethyl)phosphoryl]amino]propanoic acid (PubChem CID 174992928) has the molecular formula C38H36ClN4O13P and a molecular weight of 823.15 g/mol. Its IUPAC name is (2S)-2-[[[5-[[4-[3-chloro-4-(phenoxycarbonylamino)phenoxy]-7-methoxyquinoline-6-carbonyl]carbamoyloxymethyl]-2-methoxyphenoxy]-(methoxymethyl)phosphoryl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[[5-[[4-[3-chloro-4-(phenoxycarbonylamino)phenoxy]-7-methoxyquinoline-6-carbonyl]carbamoyloxymethyl]-2-methoxyphenoxy]-(methoxymethyl)phosphoryl]amino]propanoic acid
PubChem CID174992928
Molecular FormulaC38H36ClN4O13P
Molecular Weight823.15 g/mol
Exact Mass822.17
IUPAC Name(2S)-2-[[[5-[[4-[3-chloro-4-(phenoxycarbonylamino)phenoxy]-7-methoxyquinoline-6-carbonyl]carbamoyloxymethyl]-2-methoxyphenoxy]-(methoxymethyl)phosphoryl]amino]propanoic acid
SMILESCOCP(=O)(N[C@@H](C)C(=O)O)Oc1cc(COC(=O)NC(=O)c2cc3c(Oc4ccc(NC(=O)Oc5ccccc5)c(Cl)c4)ccnc3cc2OC)ccc1OC
InChIInChI=1S/C38H36ClN4O13P/c1-22(36(45)46)43-57(49,21-50-2)56-34-16-23(10-13-32(34)51-3)20-53-37(47)42-35(44)27-18-26-30(19-33(27)52-4)40-15-14-31(26)54-25-11-12-29(28(39)17-25)41-38(48)55-24-8-6-5-7-9-24/h5-19,22H,20-21H2,1-4H3,(H,41,48)(H,43,49)(H,45,46)(H,42,44,47)/t22-,57?/m0/s1
InChIKeyOCLVYWWXQZAZNX-GPQSKHAKSA-N
XLogP7.61
TPSA219.17 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500823.15
LogP ≤ 57.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze (2S)-2-[[[5-[[4-[3-chloro-4-(phenoxycarbonylamino)phenoxy]-7-methoxyquinoline-6-carbonyl]carbamoyloxymethyl]-2-methoxyphenoxy]-(methoxymethyl)phosphoryl]amino]propanoic acid with MolForge

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Related Compounds

2-[[2-[[4-[3-chloro-4-(phenoxycarbonylamino)phenoxy]-7-methoxyquinoline-6-carbonyl]carbamoyloxy]ethoxy-(methoxymethyl)phosphoryl]amino]propanoic acid;hydrochloride
CID 174991013
2-[[3-[[4-[3-chloro-4-(phenoxycarbonylamino)phenoxy]-7-methoxyquinoline-6-carbonyl]carbamoyloxy]propoxy-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]propanoic acid
CID 174992806
(2S)-2-[[3-[[4-[3-chloro-4-(phenoxycarbonylamino)phenoxy]-7-methoxyquinoline-6-carbonyl]carbamoyloxy]propoxy-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]propanoic acid;hydrochloride
CID 174992803
phenyl N-[4-(6-carbamoyl-7-methoxyquinolin-4-yl)oxy-2-chlorophenyl]carbamate
CID 22936529
4-[4-(carbamoylamino)-3-chlorophenoxy]-7-methoxyquinoline-6-carboxylic acid;hydrochloride
CID 171394597
4-[4-(carbamothioylamino)-3-chlorophenoxy]-N-hydroxy-7-methoxyquinoline-6-carboxamide
CID 145166681
[2-chloro-4-[7-methoxy-6-(methylcarbamoyl)quinolin-4-yl]oxyphenyl]carbamic acid
CID 155172684
4-[3-chloro-4-[(4-chlorophenyl)methylcarbamothioylamino]phenoxy]-7-methoxyquinoline-6-carboxamide
CID 134333848
phenyl N-[2-chloro-4-(6-isocyano-7-phenylmethoxyquinolin-4-yl)oxyphenyl]carbamate
CID 58931171
[2-chloro-4-(7-methoxy-6-methoxycarbonylquinolin-4-yl)oxyphenyl]carbamic acid
CID 68668429
4-[3-chloro-4-[(2-chloro-4-hydroxyphenyl)carbamoylamino]phenoxy]-7-methoxyquinoline-6-carboxamide
CID 155291119
4-[3-chloro-4-[(1,1,1-trifluoro-2-methylpropan-2-yl)carbamothioylamino]phenoxy]-7-methoxyquinoline-6-carboxamide
CID 134333804

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[[5-[[4-[3-chloro-4-(phenoxycarbonylamino)phenoxy]-7-methoxyquinoline-6-carbonyl]carbamoyloxymethyl]-2-methoxyphenoxy]-(methoxymethyl)phosphoryl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[[5-[[4-[3-chloro-4-(phenoxycarbonylamino)phenoxy]-7-methoxyquinoline-6-carbonyl]carbamoyloxymethyl]-2-methoxyphenoxy]-(methoxymethyl)phosphoryl]amino]propanoic acid (CID 174992928) is (2S)-2-[[[5-[[4-[3-chloro-4-(phenoxycarbonylamino)phenoxy]-7-methoxyquinoline-6-carbonyl]carbamoyloxymethyl]-2-methoxyphenoxy]-(methoxymethyl)phosphoryl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[[5-[[4-[3-chloro-4-(phenoxycarbonylamino)phenoxy]-7-methoxyquinoline-6-carbonyl]carbamoyloxymethyl]-2-methoxyphenoxy]-(methoxymethyl)phosphoryl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[[5-[[4-[3-chloro-4-(phenoxycarbonylamino)phenoxy]-7-methoxyquinoline-6-carbonyl]carbamoyloxymethyl]-2-methoxyphenoxy]-(methoxymethyl)phosphoryl]amino]propanoic acid is COCP(=O)(N[C@@H](C)C(=O)O)Oc1cc(COC(=O)NC(=O)c2cc3c(Oc4ccc(NC(=O)Oc5ccccc5)c(Cl)c4)ccnc3cc2OC)ccc1OC.
What is the InChIKey of (2S)-2-[[[5-[[4-[3-chloro-4-(phenoxycarbonylamino)phenoxy]-7-methoxyquinoline-6-carbonyl]carbamoyloxymethyl]-2-methoxyphenoxy]-(methoxymethyl)phosphoryl]amino]propanoic acid?
The InChIKey is OCLVYWWXQZAZNX-GPQSKHAKSA-N. The full InChI is InChI=1S/C38H36ClN4O13P/c1-22(36(45)46)43-57(49,21-50-2)56-34-16-23(10-13-32(34)51-3)20-53-37(47)42-35(44)27-18-26-30(19-33(27)52-4)40-15-14-31(26)54-25-11-12-29(28(39)17-25)41-38(48)55-24-8-6-5-7-9-24/h5-19,22H,20-21H2,1-4H3,(H,41,48)(H,43,49)(H,45,46)(H,42,44,47)/t22-,57?/m0/s1.
What are the key properties of (2S)-2-[[[5-[[4-[3-chloro-4-(phenoxycarbonylamino)phenoxy]-7-methoxyquinoline-6-carbonyl]carbamoyloxymethyl]-2-methoxyphenoxy]-(methoxymethyl)phosphoryl]amino]propanoic acid?
(2S)-2-[[[5-[[4-[3-chloro-4-(phenoxycarbonylamino)phenoxy]-7-methoxyquinoline-6-carbonyl]carbamoyloxymethyl]-2-methoxyphenoxy]-(methoxymethyl)phosphoryl]amino]propanoic acid has a molecular weight of 823.15 g/mol, XLogP of 7.61, 16 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[[5-[[4-[3-chloro-4-(phenoxycarbonylamino)phenoxy]-7-methoxyquinoline-6-carbonyl]carbamoyloxymethyl]-2-methoxyphenoxy]-(methoxymethyl)phosphoryl]amino]propanoic acid is sourced from PubChem (CID 174992928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).